All the Ways to Have Substituted Nanothreads

Bo Chen; Tao Wang; Vincent H. Crespi; Xiang Li; John Badding; Roald Hoffmann

doi:10.1021/acs.jctc.7b00911

All the Ways to Have Substituted Nanothreads

Bo Chen, Tao Wang, Vincent H. Crespi, Xiang Li, John Badding, Roald Hoffmann

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

We describe a general, symmetry-conditioned way of enumerating isomers of saturated singly substituted one-dimensional nanothreads of the (CH)₅E and (CH)₅CR type, where E is a heteroatom and R is a substituent. Four nanothreads - so-called tube (3,0), polytwistane, the zipper polymer, and polymer I, are treated in detail. The methodology, combining symmetry arguments and computer-based enumeration, is generally applicable to isomerism problems in polymers.

Original language	English (US)
Pages (from-to)	1131-1140
Number of pages	10
Journal	Journal of Chemical Theory and Computation
Volume	14
Issue number	2
DOIs	https://doi.org/10.1021/acs.jctc.7b00911
State	Published - Feb 13 2018

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/acs.jctc.7b00911

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title = "All the Ways to Have Substituted Nanothreads",

abstract = "We describe a general, symmetry-conditioned way of enumerating isomers of saturated singly substituted one-dimensional nanothreads of the (CH)5E and (CH)5CR type, where E is a heteroatom and R is a substituent. Four nanothreads - so-called tube (3,0), polytwistane, the zipper polymer, and polymer I, are treated in detail. The methodology, combining symmetry arguments and computer-based enumeration, is generally applicable to isomerism problems in polymers.",

author = "Bo Chen and Tao Wang and Crespi, {Vincent H.} and Xiang Li and John Badding and Roald Hoffmann",

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AU - Chen, Bo

AU - Wang, Tao

AU - Crespi, Vincent H.

AU - Li, Xiang

AU - Badding, John

AU - Hoffmann, Roald

PY - 2018/2/13

Y1 - 2018/2/13

N2 - We describe a general, symmetry-conditioned way of enumerating isomers of saturated singly substituted one-dimensional nanothreads of the (CH)5E and (CH)5CR type, where E is a heteroatom and R is a substituent. Four nanothreads - so-called tube (3,0), polytwistane, the zipper polymer, and polymer I, are treated in detail. The methodology, combining symmetry arguments and computer-based enumeration, is generally applicable to isomerism problems in polymers.

AB - We describe a general, symmetry-conditioned way of enumerating isomers of saturated singly substituted one-dimensional nanothreads of the (CH)5E and (CH)5CR type, where E is a heteroatom and R is a substituent. Four nanothreads - so-called tube (3,0), polytwistane, the zipper polymer, and polymer I, are treated in detail. The methodology, combining symmetry arguments and computer-based enumeration, is generally applicable to isomerism problems in polymers.

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JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

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All the Ways to Have Substituted Nanothreads

Abstract

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